scholarly journals Crystal structure of new and highly complex organic molecules solved by 3D electron diffraction

2019 ◽  
Vol 75 (a2) ◽  
pp. e701-e701
Author(s):  
Mauro Gemmi ◽  
Iryna Andrusenko ◽  
Arianna Lanza ◽  
Enrico Mugnaioli
Symmetry ◽  
2021 ◽  
Vol 13 (11) ◽  
pp. 2131
Author(s):  
Taimin Yang ◽  
Steve Waitschat ◽  
Andrew Kentaro Inge ◽  
Norbert Stock ◽  
Xiaodong Zou ◽  
...  

3D electron diffraction (3D ED), also known as micro-crystal electron diffraction (MicroED), is a rapid, accurate, and robust method for structure determination of submicron-sized crystals. 3D ED has mainly been applied in material science until 2013, when MicroED was developed for studying macromolecular crystals. MicroED was considered as a cryo-electron microscopy method, as MicroED data collection is usually carried out in cryogenic conditions. As a result, some researchers may consider that 3D ED/MicroED data collection on crystals of small organic molecules can only be performed in cryogenic conditions. In this work, we determined the structure for sucrose and azobenzene tetracarboxylic acid (H4ABTC). The structure of H4ABTC is the first crystal structure ever reported for this molecule. We compared data quality and structure accuracy among datasets collected under cryogenic conditions and room temperature. With the improvement in data quality by data merging, it is possible to reveal hydrogen atom positions in small organic molecule structures under both temperature conditions. The experimental results showed that, if the sample is stable in the vacuum environment of a transmission electron microscope (TEM), the data quality of datasets collected under room temperature is at least as good as data collected under cryogenic conditions according to various indicators (resolution, I/σ(I), CC1/2 (%), R1, Rint, ADRA).


CrystEngComm ◽  
2020 ◽  
Vol 22 (43) ◽  
pp. 7490-7499
Author(s):  
Grahame R. Woollam ◽  
Partha P. Das ◽  
Enrico Mugnaioli ◽  
Iryna Andrusenko ◽  
Athanassios S. Galanis ◽  
...  

Coupling 3D electron diffraction and density functional theory provided the metastable pharmaceutical crystal structure within nanometre range, under ambient conditions.


2019 ◽  
Vol 58 (32) ◽  
pp. 10919-10922 ◽  
Author(s):  
Iryna Andrusenko ◽  
Victoria Hamilton ◽  
Enrico Mugnaioli ◽  
Arianna Lanza ◽  
Charlie Hall ◽  
...  

2019 ◽  
Vol 131 (32) ◽  
pp. 11035-11038 ◽  
Author(s):  
Iryna Andrusenko ◽  
Victoria Hamilton ◽  
Enrico Mugnaioli ◽  
Arianna Lanza ◽  
Charlie Hall ◽  
...  

CrystEngComm ◽  
2016 ◽  
Vol 18 (4) ◽  
pp. 529-535 ◽  
Author(s):  
T. E. Gorelik ◽  
C. Czech ◽  
S. M. Hammer ◽  
M. U. Schmidt

The nanocrystalline αII-phase of the industrially produced organic pigment quinacridone was studied by 3D electron diffraction. The average crystal structure was obtained directly from the data and validated by energy minimization. A model describing the experimentally observed diffuse scattering was proposed.


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